#!/bin/bash

export TF_CPP_MIN_LOG_LEVEL=2
export PYTHONPATH=/usr/local:${PYTHONPATH}

source /opt/dtk/env.sh 
source /opt/dtk/cuda/env.sh

DB_DIR="/public/home/easyscience2024/alphafold3/alphafold3-main/public_databases"
MMSEQS_DB_DIR="/public/home/easyscience2024/wanglu/MMseqsDB/"
INPUT_DIR="./mm_input"
JSON_PATH="./mm_input/t1120_data.json"
MODEL_PATH="/public/home/easyscience2024/wanglu/AF3/af3_mmseqs/alphafold3/models"
OUTPUT_PATH="./mm_output"

which mmseqs

python run_alphafold.py \
    --input_dir=$INPUT_DIR  \
    --model_dir=$MODEL_PATH \
    --output_dir=$OUTPUT_PATH \
    --run_data_pipeline=true \
    --flash_attention_implementation=xla \
    --db_dir=$DB_DIR \
    --mmseqs_db_dir=$MMSEQS_DB_DIR \
    --use_mmseqs=true \
    --use_mmseqs_gpu=true \
    --mmseqs_options='--split 0 --split-mode 0 --split-memory-limit 16G --num-iterations 3 --db-load-mode 2 -a -e 0.1 --max-seqs 10000 --prefilter-mode 1' \
    --run_inference=false

